1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid

C6H7NO5S — CID 22633761

IUPAC1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid
SMILESCC(C1=CC(=O)NC1=O)S(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c1-3(13(10,11)12)4-2-5(8)7-6(4)9/h2-3H,1H3,(H,7,8,9)(H,10,11,12)
InChIKeyZPTWINNJVVQQFI-UHFFFAOYSA-N
MW205.19 g/mol
LogP-1.15
Rot. Bonds2

About 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid

1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid (PubChem CID 22633761) has the molecular formula C6H7NO5S and a molecular weight of 205.19 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid
PubChem CID22633761
Molecular FormulaC6H7NO5S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid
SMILESCC(C1=CC(=O)NC1=O)S(=O)(=O)O
InChIInChI=1S/C6H7NO5S/c1-3(13(10,11)12)4-2-5(8)7-6(4)9/h2-3H,1H3,(H,7,8,9)(H,10,11,12)
InChIKeyZPTWINNJVVQQFI-UHFFFAOYSA-N
XLogP-1.15
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
The IUPAC name of 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid (CID 22633761) is 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
The canonical SMILES for 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid is CC(C1=CC(=O)NC1=O)S(=O)(=O)O.
What is the InChIKey of 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
The InChIKey is ZPTWINNJVVQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5S/c1-3(13(10,11)12)4-2-5(8)7-6(4)9/h2-3H,1H3,(H,7,8,9)(H,10,11,12).
What are the key properties of 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid?
1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid has a molecular weight of 205.19 g/mol, XLogP of -1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrol-3-yl)ethanesulfonic acid is sourced from PubChem (CID 22633761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).